@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444657 72 76 1 SMALL USER_CHARGES @ATOM 1 O1 6.2054 -10.1196 7.5386 O.2 1 noname -0.2776 2 C1 6.5624 -11.3196 7.6086 C.2 1 noname 0.0844 3 N1 6.9314 -11.9876 6.4786 N.3 1 noname -0.1407 4 C2 6.6003 -11.9596 8.8747 C.2 1 noname -0.0095 5 C3 6.9403 -11.5005 5.2095 C.2 1 noname -0.0318 6 C4 6.8353 -13.3496 8.9918 C.2 1 noname -0.0098 7 C5 6.3933 -11.2185 10.0608 C.2 1 noname -0.0098 8 C6 5.9292 -10.6634 4.6946 C.2 1 noname -0.0319 9 C7 7.9893 -11.9005 4.3625 C.2 1 noname -0.0566 10 C8 6.8623 -13.9746 10.2499 C.2 1 noname -0.0365 11 C9 6.4172 -11.8425 11.3190 C.2 1 noname -0.0365 12 C10 5.9732 -10.2123 3.3615 C.2 1 noname -0.0284 13 C11 8.0473 -11.4454 3.0355 C.2 1 noname -0.0595 14 C12 6.6512 -13.2265 11.4240 C.2 1 noname -0.0260 15 N2 4.9810 -9.3922 2.9365 N.3 1 noname 0.0308 16 C13 7.0472 -10.5953 2.5235 C.2 1 noname -0.0526 17 C14 6.6732 -13.8925 12.7411 C.3 1 noname 0.0235 18 C15 3.9969 -9.7642 2.0875 C.2 1 noname 0.0896 19 C16 7.1381 -10.1103 1.1345 C.3 1 noname 0.0016 20 N3 7.9872 -14.5115 13.0282 N.3 1 noname -0.2965 21 N4 3.9259 -11.0062 1.5485 N.2 1 noname -0.2179 22 N5 3.0439 -8.8641 1.7595 N.2 1 noname -0.2311 23 C17 7.8651 -15.3955 14.2043 C.3 1 noname 0.0114 24 C18 9.0162 -13.4854 13.3002 C.3 1 noname 0.0114 25 C19 2.9508 -11.4052 0.6885 C.2 1 noname 0.0302 26 C20 2.0358 -9.1771 0.9135 C.2 1 noname 0.0135 27 C21 9.2132 -16.0615 14.5173 C.3 1 noname 0.0112 28 C22 10.3623 -14.1554 13.6093 C.3 1 noname 0.0112 29 C23 2.9897 -12.7363 0.1775 C.2 1 noname 0.0043 30 C24 1.9587 -10.4591 0.3516 C.2 1 noname -0.0140 31 N6 10.2382 -15.0324 14.7904 N.3 1 noname -0.2984 32 C25 4.0958 -13.5742 0.4536 C.2 1 noname 0.0221 33 C26 1.9576 -13.2953 -0.6144 C.2 1 noname -0.0159 34 C27 11.5502 -15.6444 15.0855 C.3 1 noname 0.0216 35 N7 4.1487 -14.8423 -0.0273 N.2 1 noname -0.2467 36 C28 2.0376 -14.6103 -1.0984 C.2 1 noname -0.0188 37 C29 11.5642 -16.3324 16.4586 C.3 1 noname 0.0559 38 C30 3.1656 -15.3802 -0.7863 C.2 1 noname 0.0040 39 O2 12.8873 -16.7504 16.7636 O.3 1 noname -0.3949 40 H1 7.2613 -12.8916 6.5947 H 1 noname 0.1374 41 H2 6.9863 -13.9236 8.1608 H 1 noname 0.0630 42 H3 6.2212 -10.2124 10.0169 H 1 noname 0.0630 43 H4 5.1481 -10.3844 5.2906 H 1 noname 0.0656 44 H5 8.7223 -12.5185 4.7136 H 1 noname 0.0639 45 H6 7.0342 -14.9786 10.3109 H 1 noname 0.0626 46 H7 6.2642 -11.2844 12.1600 H 1 noname 0.0626 47 H8 8.8243 -11.7364 2.4405 H 1 noname 0.0626 48 H9 4.9450 -8.4961 3.3026 H 1 noname 0.1373 49 H10 6.4251 -13.1854 13.5362 H 1 noname 0.0481 50 H11 5.9041 -14.6675 12.7311 H 1 noname 0.0481 51 H12 7.1221 -9.0191 1.1265 H 1 noname 0.0280 52 H13 6.2930 -10.4842 0.5565 H 1 noname 0.0280 53 H14 8.0582 -10.4482 0.6555 H 1 noname 0.0280 54 H15 7.1321 -16.1775 13.9993 H 1 noname 0.0444 55 H16 7.5381 -14.8234 15.0754 H 1 noname 0.0444 56 H17 8.7192 -12.8673 14.1503 H 1 noname 0.0444 57 H18 9.1462 -12.8463 12.4262 H 1 noname 0.0444 58 H19 1.3307 -8.4770 0.6836 H 1 noname 0.0841 59 H20 9.0791 -16.6975 15.3924 H 1 noname 0.0443 60 H21 9.5132 -16.6805 13.6703 H 1 noname 0.0443 61 H22 11.0983 -13.3753 13.8094 H 1 noname 0.0443 62 H23 10.6832 -14.7324 12.7403 H 1 noname 0.0443 63 H24 1.1976 -10.6781 -0.2903 H 1 noname 0.0661 64 H25 4.8777 -13.2372 1.0176 H 1 noname 0.0846 65 H26 1.1275 -12.7522 -0.8474 H 1 noname 0.0630 66 H27 11.8142 -16.3704 14.3134 H 1 noname 0.0454 67 H28 12.3123 -14.8633 15.1025 H 1 noname 0.0454 68 H29 1.2855 -15.0003 -1.6674 H 1 noname 0.0638 69 H30 11.2231 -15.6313 17.2207 H 1 noname 0.0576 70 H31 10.9121 -17.2054 16.4496 H 1 noname 0.0576 71 H32 3.2465 -16.3383 -1.1273 H 1 noname 0.0839 72 H33 12.9802 -17.1944 17.6327 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 40 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 6 41 1 12 7 11 2 13 7 42 1 14 8 12 1 15 8 43 1 16 9 13 2 17 9 44 1 18 10 14 2 19 10 45 1 20 11 14 1 21 11 46 1 22 12 15 1 23 12 16 2 24 13 16 1 25 13 47 1 26 14 17 1 27 15 18 1 28 15 48 1 29 16 19 1 30 17 20 1 31 17 49 1 32 17 50 1 33 18 21 2 34 18 22 1 35 19 51 1 36 19 52 1 37 19 53 1 38 20 23 1 39 20 24 1 40 21 25 1 41 22 26 2 42 23 27 1 43 23 54 1 44 23 55 1 45 24 28 1 46 24 56 1 47 24 57 1 48 25 29 1 49 25 30 2 50 26 30 1 51 26 58 1 52 27 31 1 53 27 59 1 54 27 60 1 55 28 31 1 56 28 61 1 57 28 62 1 58 29 32 2 59 29 33 1 60 30 63 1 61 31 34 1 62 32 35 1 63 32 64 1 64 33 36 2 65 33 65 1 66 34 37 1 67 34 66 1 68 34 67 1 69 35 38 2 70 36 38 1 71 36 68 1 72 37 39 1 73 37 69 1 74 37 70 1 75 38 71 1 76 39 72 1 @SUBSTRUCTURE 1 noname 1